MMsINC Database Search


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MMsINC code: MMs02609056

Type: Neutral
Formula: C₇H₇F₃N₃+

SMILES:

FC(F)(F)c1ncc(cc1)C(=[NH2+])N

InChI:

InChI=1/C7H6F3N3/c8-7(9,10)5-2-1-4(3-13-5)6(11)12/h1-3H,(H3,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7282 kcal/mol

Physical Properties
Molecular Weight: 190.148 g/mol	logS: -1.7647	SlogP: -0.1237	Reactive groups: 0

Topological Properties
Globularity: 0.0627062	Sterimol/B1: 2.097	Sterimol/B2: 2.39672	Sterimol/B3: 3.13335
Sterimol/B4: 4.6185	Sterimol/L: 10.8139

Surface and Volume Properties
Accessible surface: 351.505	Positive charged surface: 188.567	Negative charged surface: 162.938	Volume: 150.875
Hydrophobic surface: 106.838	Hydrophilic surface: 244.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02609057
PEAKDALE-ZINC00154415